CCCBDB calculation results Page

using model chemistry: B97D3/6-31G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at B97D3/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-247.104791
Energy at 298.15K	-247.110362
HF Energy	-247.104791
Nuclear repulsion energy

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	3046	23.66
2	A	3055	2995	9.05
3	A	3013	2954	44.32
4	A	2948	2890	55.26
5	A	2929	2872	38.79
6	A	2281	2236	0.03
7	A	1507	1477	9.34
8	A	1487	1458	5.48
9	A	1476	1447	2.72
10	A	1463	1434	1.49
11	A	1373	1347	17.17
12	A	1292	1267	5.40
13	A	1196	1173	14.98
14	A	1167	1144	4.77
15	A	1114	1092	133.03
16	A	1016	996	7.73
17	A	915	897	31.38
18	A	877	860	18.21
19	A	586	574	2.00
20	A	388	381	2.55
21	A	352	345	0.97
22	A	252	247	9.22
23	A	174	171	3.98
24	A	118	116	8.10

Unscaled Zero Point Vibrational Energy (zpe) 17042.2 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 16708.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/6-31G*

A	B	C
0.39062	0.11269	0.09468

See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.560	-0.782	0.140
O2	1.085	0.434	-0.442
C3	-0.061	0.941	0.209
C4	-1.252	0.072	0.041
N5	-2.158	-0.655	-0.100
H6	2.467	-1.050	-0.414
H7	0.819	-1.593	0.044
H8	1.807	-0.644	1.208
H9	-0.269	1.924	-0.238
H10	0.111	1.085	1.294

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4293	2.3669	2.9402	3.7279	1.0957	1.1031	1.1055	3.2873	2.6308
O2	1.4293		1.4122	2.4138	3.4382	2.0279	2.1021	2.0992	2.0231	2.0948
C3	2.3669	1.4122		1.4842	2.6536	3.2776	2.6881	2.6460	1.0988	1.1079
C4	2.9402	2.4138	1.4842		1.1700	3.9109	2.6570	3.3513	2.1150	2.1100
N5	3.7279	3.4382	2.6536	1.1700		4.6527	3.1247	4.1755	3.1993	3.1806
H6	1.0957	2.0279	3.2776	3.9109	4.6527		1.7953	1.7972	4.0443	3.6095
H7	1.1031	2.1021	2.6881	2.6570	3.1247	1.7953		1.7979	3.6920	3.0394
H8	1.1055	2.0992	2.6460	3.3513	4.1755	1.7972	1.7979		3.6045	2.4242
H9	3.2873	2.0231	1.0988	2.1150	3.1993	4.0443	3.6920	3.6045		1.7869
H10	2.6308	2.0948	1.1079	2.1100	3.1806	3.6095	3.0394	2.4242	1.7869

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.667	O2	C1	H6	106.442
O2	C1	H7	111.847	O2	C1	H8	111.525
O2	C3	C4	113.234	O2	C3	H9	112.379
O2	C3	H10	107.201	C3	C4	N5	177.334
C4	C3	H9	107.437	C4	C3	H10	108.406
H6	C1	H7	109.089	H6	C1	H8	109.134
H7	C1	H8	108.733	H9	C3	H10	108.010

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.238
2	O	-0.419
3	C	-0.107
4	C	0.346
5	N	-0.457
6	H	0.178
7	H	0.169
8	H	0.143
9	H	0.178
10	H	0.207

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	2.455	1.217	1.350	3.055
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.563	-5.433	0.525
y	-5.433	-27.610	0.518
z	0.525	0.518	-29.353

Traceless
	x	y	z
x	-7.082	-5.433	0.525
y	-5.433	4.848	0.518
z	0.525	0.518	2.234

Polar
3z²-r²	4.467
x²-y²	-7.953
xy	-5.433
xz	0.525
yz	0.518

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.992	0.490	0.190
y	0.490	5.618	0.224
z	0.190	0.224	4.425

<r²> (average value of r²) Å²

<r²>	123.273
(<r²>)^1/2	11.103

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: B97D3/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)